ID: ALA4071730
Chembl Id: CHEMBL4071730
PubChem CID: 6038254
Max Phase: Preclinical
Molecular Formula: C16H17ClN2OS2
Molecular Weight: 352.91
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1CN1CCCCC1
Standard InChI: InChI=1S/C16H17ClN2OS2/c17-13-6-4-12(5-7-13)10-14-15(20)19(16(21)22-14)11-18-8-2-1-3-9-18/h4-7,10H,1-3,8-9,11H2/b14-10-
Standard InChI Key: BZSQDYGXJOOSHL-UVTDQMKNSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 352.91 | Molecular Weight (Monoisotopic): 352.0471 | AlogP: 3.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.08 | CX LogP: 4.55 | CX LogD: 4.38 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.61 | Np Likeness Score: -2.02 |
| 1. (2011) Low molecular weight MYC-MAX inhibitors, |
Source(1):
